1998 entries
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The unique formation of a crystal phase containing cyclic oligomers and helical polymers of the same monomeric fragment,
N.Masciocchi, G.A.Ardizzoia, G.La Monica, A.Maspero and A.Sironi,
Angew.Chem., Int.Ed.Engl., (1998), 37, 3366.

Syntheses, structures, and reactivity of polynuclear pyrazolato copper(I) complexes, including an ab-initio XRPD study of [Cu(dmnpz)](3) (Hdmnpz = 3,5-dimethyl-4-nitropyrazole)

Ardizzoia GA; Cenini S; La Monica G; Masciocchi N; Maspero A; Moret M
INORGANIC CHEMISTRY 1998, Vol 37, Iss 17, pp 4284-4292
[Cu(dmnpz)](3), C2/c

Ab initio structure determination of norbornene from powder diffraction data using molecular packing analysis method

Min JR.  Benet-Buchholz J.  Boese R.
Chem. Commun. (24):2751-2752, 1998.
norbornene,
Molecular packing

Determination of the cage structure of Sc@C-82 by synchrotron powder diffraction
Nishibori E.  Takata M.  Sakata M.  Inakuma M.  Shinohara H.
Chem. Phys. Lett. 298(1-3):79-84, 1998.
Sc@C-82 (isomer I),,,, Sync /
Maximum Entropy

Hybrid open frameworks (MIL-n). Part 6 - Hydrothermal synthesis and X-ray powder ab initio structure determination of MIL-11, a series of lanthanide organodiphosphonates with three-dimensional networks, Ln(III)H[O3P(CH2)(n)PO3](n = 1-3)
Serpaggi F.  Ferey G.
J. Mater. Chem. 8(12):2749-2755, 1998.
(GdH)-H-III[O3P(CH2)(3)PO3], C2/m,

Ab initio structure determination using conventional X-ray powder diffraction - The crystal structure of [Co(NH3)(5)Br]Br-2
Wu HX.  Ma LD.  Sun J.  Kong XF.
Acta Chim. Sin. 56(12):1184-1191, 1998.
[Co(NH3)(5)Br]Br-2, Pnma,, /
TREOR, DICVOL, ,,DM,,

Crystal structure of a quaternary Nd-Ni-Si-B compound-refinement of synchrotron radiation data
Wu E.  Zhang H.  Campbell SJ.  Bulcock SR.
Journal of Alloys & Compounds 264 (1998) 232-235.
Nd3Ni3SiB3, P4/nmm,

SrHg2O2Cl2, the first strontium mercury oxychloride. Crystal structure determination by ab initio powder methods
Harrison WTA.  Liu LM.  Jacobson AJ.  Vogt T.
Inorganic Chemistry  37 (1998) 834-835.
SrHg2O2Cl2,

Synthesis and crystal structure of Rb6Pb5Cl16
Beck HP.  Schramm M.  Haberkorn R.  Dinnebier R.  Stephens PW.
Zeitschrift fur Anorganische und Allgemeine Chemie 624 (1998) 393-398.
Rb6Pb5Cl16, P4/mbm

Ab initio XRPD structure determination of organometallic compounds: The case of Pd(Phen)(C(O)N(Me)OC(O)), a model intermediate in the palladium-phenanthroline-catalyzed reductive carbonylation of aromatic nitro compounds
Masciocchi N.  Ragaini F.  Cenini S.  Sironi A.
Organometallics 17 (1998) 1052-1057.
Pd(Phen)C(O)N(Me)OC(O)),

Phosphorus(V) nitride alpha-P3N5: Synthesis starting from tetraaminophosphonium iodide and crystal structure determination by synchrotron powder diffraction
Horstmann S.  Irran E.  Schnick W.
Zeitschrift fur Anorganische und Allgemeine Chemie. 624 (1998) 620-628.
alpha-P3N5, Cc

The ab initio structure determination of BaBeSiO4 from powder X-ray diffraction data: A new ordered stuffed cristobalite
Dann SE.  Weller MT.
Materials Research Bulletin 33 (1998) 683-691.
BaBeSiO4

Low melting point organic crystal structures by high-resolution neutron  powder diffraction: The structure determination of acetaldehyde
Ibberson RM.
Physica B. 241 (1998) 456-458.

Synthesis, ab initio structure determination, and characterization of  manganese(III) phenyl phosphonates
Cabeza A.  Aranda MAG.  Bruque S.  Poojary DM.  Clearfield A.
Materials Research Bulletin 33 (1998)1265-1274.
Mn(HO3PC6H5)(O3PC6H5), P-1, C1=22,

Crystal structure of the one-dimensional dihalide-bridged polymer dibromobis(thiazole)nickel(II) by powder neutron diffraction
James M.
Journal of the Chemical Society-Dalton Transactions. (1998) 2757-2760.
Ni(tz)(2)Br-2 (tz = 1,3-thiazole), I2/a, N

Synthesis, characterization and structure determination of a new fluorogallophosphate (Mu-5) prepared in the presence of 1,4,8,11-tetraazacyclotetradecane
Wessels T.  McCusker LB.  Baerlocher C.  Reinert P.  Patarin J.
Microporous & Mesoporous Materials 23 (1998) 67-77.
[Ga20P16O64F8(OH)(4)] . 4C(10)H(24)N(4), Pbcn, C1=22+12H, Nc=97 (with restraints), C2=?, Sync /
?, EXTRAC, EQUI, SIRPOW (DM) + CERIUS2 (MM), ?, XRS82

Preliminary structure type determination of the fibrous aluminosilicate 'aerinite' from powder X-ray diffraction data
Rius J.  Plana F.  Queralt I.  Louër D.
Anales de Quimica 94 (1998) 101-106.
P3c1, DM

Determination of the fluorite related structure of Mn3Ta2O8, using synchrotron X-ray powder and electron diffraction data
Esmaeilzadeh S.  Grins J.  Fitch A.
Journal of Materials Chemistry 8 (1998) 2493-2497.
Mn3Ta2O8, I41/a, Sync /
DM

Ab initio crystal structure determination of beta-sodium acetate from powder data
Helmholdt RB.  Sonneveld EJ.  Schenk H.
Zeitschrift fur Kristallographie 213 (1998) 596-598.
NaC2H3O2, Pmn21, C1=5, Nc=10 (soft constraints), C2=, XC1+XC12/
KNOWN, .....Grid search (MRIA)......, GSAS

First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data
Alberti G.  Vivani R.  Mascaros SM.
Journal of Molecular Structure 470 (1998) 81-92.
ZrPO4O2P(OH)C3H7. H2O, Pna21, PATT
ZrPO4O2P(OH)C3H7. H2O, P21/c, PATT
ZrPO4[O2P(OH)C4H8(OH)PO2](0.5). H2O, Pmmn, PATT

Darstellung und struktur von Sn(NH2)2F2
W. Weber and E. Schweda
Z. Anorg. Allg. Chem. 624 (1998) 1221.
Sn(NH2)2F2, C2/m,

X-ray powder structure determination of Li6P6O18.3H2O
M. Toumi, F. Hlel, T. Ben Chaabane, L. Smiri, Y. Laligant and J. Emery
Eur. J. Solid State Inorg. Chem. 35 (1998) 689-697.
Li6P6O18.3H2O , R-3m, C1=9, Nc=18, C2=1, XC12 /
TREOR, FULLPROF, EQUI, SHELXS-86 (DM), SHELXL-93, FULLPROF

Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure hydous phase
M.W. Schmidt, L.W. Finger, R.J. Angel and R.E. Dinnebier
American Mineralogist 83 (1998) 881-888.
AlSiO3OH, P21/n, C1=7, Nc=21, C2=6, Sync /
TREOR, GSAS, EQUI, SIRPOW (DM), GSAS, GSAS

Ab initio determination and Rietveld refinement of the crystal structure of Ba7Cl2F12
B. Es-Sakhi, P. Gravereau and C. Fouassier
Powder Diffraction 13 (1998) 152-156.
Ba7Cl2F12, P-6, C1=9, Nc=12, C2=3, XC12 /
DICVOL, FULLPROF, EQUI, SHELXS-86 (PATT), SHELXL-93, FULLPROF

Crystal structure determination of molecular compounds from conventional powder diffraction data - Trimeric silver(I) 3,5-dimethylpyrazolate
N. Masciocchi, P. Cairati and A. Sironi
Powder Diffraction 13 (1998) 35-40.
C5H7AgN2, P-1, C1=24, Nc=72, C2=MM, XC12 /
TREOR, ALLHKL, EQUI, PATT and DM (SIRPOW92), Geometrical Modelling, GSAS

1-aminoanthraquinone - Crystal data and a model of molecular packing
A.V. Yatsenko, V.V. Chernyshev, L.A. Aslanov and H. Schenk
Powder Diffraction 13 (1998) 85-88.
1-aminoanthraquinone, P-1, C1=9, Nc=27, C2=MM, XC12 /
TREOR90, LSQPROF, POWSIM, DOREES, molecule orientation tested by Filippini and Gavezzotti method, SHELXL93, MRIA

Composite microporous compounds (MIL-n). II. Hydrothermal synthesis and ab initio resolution by X-ray powder diffraction of MIL-5 - A vanadodiphosphate with a three-dimensional neutral framework
D. Riou, C. Serre and G. Férey
J. Solid State Chem. 141 (1998) 89-93.
(H2O)[V2O2(OH){O3P(CH2)2PO3)}, P21/m, C1=11, Nc=25, C2=??, XC12 /
DICVOL91, FULLPROF, EQUI, SIRPOW92 (DM), ?, FULLPROF

A new high-pressure modification of Nb2O5
I.P. Zibrov, V.P. Filonenko, P.-E. Werner, B.-O. Marinder and M. Sundberg
J. Solid State Chem. 141 (1998) 205-211.
Z-Nb2O5, C2, C1=4, Nc=9, C2=Trial and Error, XC1 /
TREOR90, ...Trial and Error..., DBW3.2S

Crystal structure of syndiotactic poly(beta-hydroxybutyrate) from X-ray fiber and powder fiffraction analyses and molecular modeling
R.J. Pazur, P.J. Hocking, S. Raymond and R.H. Marchessault
Macromolecules 31 (1998) 6585-6592.
PHB polymer, P212121, C1=24, Nc=72, C2=MM, XC12 /
DICVOL91, ...Molecular Modeling by Cerius, crystal packer module..., DBWS

Neutron powder diffraction study of the low-temperature phases of KNO2
N Onada-Yamamuro, H. Honda, R. Ikeda, O. Yamamuro, T. Matsuo, K. Oikawa, T. Kamiyama and F. Izumi
J. Phys.: Condens; Matter. 10 (1998) 3341-3351.
KNO2 phase III,  P21/c, C1= 4, Nc=12, C2=TE, N /
DICVOL, CAILS (Pawley),...Trial and Error, RIETAN-96T

Lewis base-free phenyllithium : determination of the solid-state structure by synchrotron powder diffraction
R.E. Dinnebier, U. Behrens and F. Olbrich
J. Am. Chem. Soc. 120 (1998) 1430-1433
LiC6H5, P21/n, C1=7, Nc=21, C2=?, Sync /
ITO, ?, ?, SIRPOW92 (DM), GSAS, GSAS

Antimony(III) tellurium(IV) chloride trioxide SbTeO3Cl - Synthesis and ab initio structure determination from X-ray and neutron powder diffraction data
J.A. Alonso
J. Chem. Soc., dalton Trans. (1998) 1947-1949.
SbTeO3Cl, Pnma, C1=5, Nc=11, C2=4, XC12+N /
TREOR, FULLPROF, EQUI, SHELXS-86 (PATT), ?, FULLPROF

Crystal structures of pyrazolo [1,5-a]pyrimisine derivatives solved from powder diffraction data
V.V. Chernyshev, A.V. Yatsenko, V.A. Tafeenko, S.G. Zhukov, L.A. Aslanov, E.J. Sonneveld, H. Schenk, V.A. Makarov, V.G. Granik, V.A. Trounov and A.I. Kurbakov
Z. Kristallogr. 213 (1998) 477-482.
C7H7N5O3, P21/n, C1=21, Nc=63, C2=Grid Search, XC12+XC1++N /
TREOR90 + AUTOX, Initial models from IR and NMR + MOPAC 6.0 and PCMODEL, Grid Search, MRIA
C8H9N5O2, P-1, C1=24, Nc=72, C2=Grid Search, XC12+XC1 /
TREOR90 + AUTOX, Initial models from IR and NMR + MOPAC 6.0 and PCMODEL, Grid Search, MRIA
See also : A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data, V.V. Chernyshev and H. Schenk, Z. Kristallogr. 213 (1998) 1-3.

Determination of formation regions of titanium phosphates; determination of the crystal structure of beta-titanium phosphate Ti(PO4)(H2PO4), from neutron powder data
A.M. Krogh Andersen, P. Norby and T. Vogt
J. Solid State Chem. 140 (1998) 266-271.
beta-Ti(PO4)(H2PO4), P21/n, C1=13, Nc=39, C2=positions of Ti and P from a twinned crystal, XC1+N /
TREOR (on X-ray data), ALLHKL (on X-ray data), EQUI, ......, GSAS


LaFe9Si4, I4/mcm, C1=5, Nc=6, C2=5 , XC1 /
TREOR, FULLPROF, EQUI, SHELXS-86 (DM), SHELXL-93, FULLPROF

Thermal behavior of zinc phenylphosphonate and structure determination of gamma-Zn2P2O7 from X-ray powder diffraction data
T. Bataille, P. Bénard-Rocherullé and D. Louër
J. Solid State Chem. 140 (1998) 62-70.
gamma-Zn2P2O7, Pbcm, C1=14, Nc=35, C2=14, XC1 /
DICVOL, EXTRA, EQUI, SIRPOW (DM), no need, FULLPROF

The synthesis of the new zeolite, ERS-7, and the determination of its structure by simulated annealing and synchrotron X-ray powder diffraction
B.J. Campbell, G. Bellussi, L. Carluccio, G. perego, A.K. Cheetham, D.E. Cox and R. Millini
Chem. Commun. (1998) 1725-1726.
ERS-7, Pnma, C1=?~20, Nc=56, C2=SA, Sync /
TREOR, ....Simulated Annealing (MSI) ZEFSA...., GSAS

Solution of the Crystal and Molecular Structure of Complex Low-Symmetry Organic Compounds with Powder Diffraction Techniques: Fluorescein Diacetate
K. D. Knudsen, P. Pattison, A. N. Fitch, R. J. Cernik
Angew. Chem. Int. Ed. 37 (1998) 2340-2343.
C24H16O7, P-1, C1=47, Nc=141, C2=14, Sync /
ITO, EXTRA (2905hkl extracted), EQUI, SIRPOW (DM), SIRPOW + SHELXTL for H atoms, GSAS

A New "Old" Sodium Boride: Linked Pentagonal Bipyramids and Octahedra in Na3B20
B. Albert
Angew. Chem. Int. Ed. 37 (1998) 1117-1118.

Crystal Structure Solution of Hydrated High-Alumina Cement from X-ray Powder Diffraction Data
F. Guirado, S. Galí, S. Chinchón, J. Rius
Angew. Chem. Int. Ed. 37 (1998) 72-75.

Crystal structure determination of AlVMoO7 from X-ray powder diffraction data
K. Knorr, P. Jakubus, G. Dabrowska and M. Kursawa
Eur. J. Solid State Inorg. Chem. 35 (1998) 519-530.
AlVMoO7, Pmcn, C1=8, Nc=18, C2=3, XC1 /
KNOWN, FULLPROF, EQUI, SIRPOW92 (DM), SHELX97, FULLPROF
See also from single crystal :
The mixed oxide MoVAIO(7)
Galy-J; Enjalbert-RE; Rozier-P; Millet-P
Acta Cryst. C 58 (2002) 16-18.
 

New phases formed in the Li-Ti-O system under reducing conditions
I.E. Grey, L.M.D. Cranswick, C. Li, L.A. Bursill and J.L. Peng
J. Solid State Chem. 138 (1998) 74-86.
Li0.98Ti2.88O6, A112/m, C1=6, Nc=10, C2=2, XC12+N /
ITO, APD (Philips), PART, SHELX76 (PATT), SHELX93, SR5

Structure of Sn(ND3)2F4 - A molecular precursor for the synthesis of nitride fluorides
P. Woodward, T. Vogt, W. Weber and E. Schweda
J. Solid State Chem. 138 (1998) 350-360.
Sn(ND3)2F4, P21/n, C1=7, Nc=18, C2=MB, N /
TREOR, Sn at 0,0,0, then a rigid-body octahedron SnF4(ND3)2 was defined and rotated till convergence, GSAS

Ab initio structure determination of new rare earth fluoride borates Ln3(BO3)2F3 (Ln = Sm, Eu and Gd)
G. Corbel, R. retoux and M. Leblanc
J. Solid State Chem. 139 (1998) 52-56.
Ln3(BO3)2F3, C2/c, C1=8, Nc=17, C2=2, XC12 /
ED, FULLPROF, EQUI, SHELXS86 (DM), SHELX76, FULLPROF

AuTa5S A cubic rod packing of condensed (Au, Ta)13 icosahedra interwoven with a three-dimensional framework of corner-connected STa6 octahedra
B. Harbrecht, V. Wagner and C. Pietzonka
J. Solid State Chem. 139 (1998) 45-51.
AuTa5S, F-43m, C1=6, Nc=6, C2=2, XC12 /
KNOWN, DIFFRAKT, PART, SHELXS86 (DM), SHELXL93, LHPM

Ab Initio Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data
A. Neels, H. Stoeckli-Evans, J. Neels, A. Clearfield and D. Poojary
Acta Crystallogr.  B54 (1998) 478-484.
NH4PO2(OH)(OR) [R = Me (1), Et (2), Pri (3)]

Time-of-flight neutron diffraction study on lithium dinitride iodide, Li7N2I
R. Marx
Eur. J. Solid State Inorg. Chem. 35 (1998) 197-209.
 Li7N2I, F-43m, C1=7, Nc=6, C2=G, N /
KNOWN, PAWLEY for cell confirmation, ...N+I from a previous model..., ?

Synthesis and structure of BiCa2VO6
I. Radosavljevic, J.S.O. Evans and A.W. Sleight
J. Solid State Chem. 137 (1998) 143-147.
BiCa2VO6, Cmc21, C1=7, Nc=16, C2=3, XC1+N /
ITO, EXTRA, EQUI, SIRPOW, GSAS, GSAS

Structural investigations of ammonium vanadium diphosphates by X-ray powder diffraction
J. Trommer, H. Worzala, S. Rabe and M. Schneider
J. Solid State Chem. 136 (1998) 181-192.
(NH4)2VOP2O7, P4bm, C1=10, Nc=18, C2=5, XC1 /
VISUAL XPOW, PROFIL, PART, SHELXS-86, SHELXL-93, PROFIL

Routine determination of molecular crystal structures from powder diffraction data
W.I.F. David, K. Shankland and N. Shankland
Chem. Commun. (1998) 931-932.
Capsaicin, P21/c, C1=49, Nc=147, C3=1, C4=10, C5=6, Sync /
?, Pawley, ...GOM (Global Optimization Method)..., Rietveld with scale + B overall
Promazine Hydrochloride, P21/c, C1=41, Nc=123, C3=2, C4= 4, C5=9, Sync /
?, Pawley,  ...GOM (Global Optimization Method)..., Rietveld with scale + B overall
thiothixene, P21, C1=59, Nc=177, C3=1, C4=5, C5=5, Sync /
?, Pawley,  ...GOM (Global Optimization Method)..., Rietveld with scale + B overall

Unknown crystal structure determination from X-ray powder diffraction data
Shi Y.  Liang JK.  Liu QL.  Chen XL.
Science in China, A41 (1998) 191-197.
Ba3BPO7,,,,,/P-3m1, C1=9, Nc=10, C2=6,  XC12 /
TREOR, FULLPROF, EQUI, SHELXS-86 (DM), ?, DBW

Ab Initio Structure Solution and Rietveld Refinement of the High-Temperature K2MgWO2(PO4)2
Phase (T = 773 K) from X-ray Powder Diffraction Data
U. Peuchart, L. Bohatý and J. Schneider
J. Appl. Crystallogr. 31 (1998) 10-15.
 K2MgWO2(PO4)2 , P41212, C1=9, Nc=25, C2=1, XC1 /
Stoe, ...TE (W in 4a)..., FOUR, WYRIET

Structure of alpha-NaCaAlF6 determined ab initio from conventional powder diffraction data
A. Le Bail, A. Hemon-Ribaud and G. Courbion
Eur. J. Solid State Inorg. Chem. 35 (1998) 265-272.
alpha-NaCaAlF6, P21/c, C1=18, Nc=54, C2=17, XC12 /
KNOWN, FULLPROF, EQUI, SHELXS-86 (DM), SHELX-76, FULLPROF

Li6P6O18, X-ray powder structure determination of lithium cyclohexaphosphate
T. Ben-Chaabane, L. Smiri-Dogguy, Y. Laligant and A. Le Bail
Eur. J. Solid State Inorg. Chem. 35 (1998) 255-264.
Li6P6O18, P21/n, C1=15, Nc=45, C2=12, XC12 /
TREOR90, FULLPROF, EQUI, SHELXS-86 (DM), SHELX-76, FULLPROF

Synthesis and crystal structure of alpha-Ba2ZrF8 and Pb2ZrF8 determined ab initio from synchrotron and neutron powder diffraction data
A. Le Bail and J.-P. Laval
Eur. J. Solid State Inorg. Chem. 35 (1998) 357-372.
alpha-Ba2ZrF8, Pnma, C1=8, Nc= 19, C2=3, XC12+Sync+N /
TREOR + ITO + DICVOL, ARITB, EQUI, SHELXS-86 (DM), SHELX-76, FULLPROF

Solving Crystal Structures ab initio Using Powder Diffraction Data
J. A. Kaduk,
UCr CPD Newsletter, No. 20, 24-25 (1998)
(1 structure).

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